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Molecule
Butyltriphenylphosphonium Bromide
CAS: 1779-51-7 · C22H24BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1779-51-7
- Molecular Formula
- C22H24BrP
- Molecular Mass
- 399.31 g/mol
Identifiers
CAS Registry Number
1779-51-7
SMILES
CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
IKWKJIWDLVYZIY-UHFFFAOYSA-M
InChI
InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Butyltriphenylphosphonium Bromide Synonym
- Phosphonium, butyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, butyltriphenyl-, bromide Synonym
- Butyltriphenylphosphonium bromide Synonym
- Triphenylbutylphosphonium bromide Synonym
- n-Butyltriphenylphosphonium bromide Synonym
- Butyl bromide triphenylphosphine salt Synonym
- NSC 59684 Synonym
- BTPPBr Synonym
- Hishicolin BTPPBr Synonym
- B 0970 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.31 g/mol | CAS Common Chemistry |
| 399.312 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKWKJIWDLVYZIY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Butyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.784599999999999 | RDKit |
| 1.7846 | RDKit | |
| Molar Refractivity | 104.92300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 398.079899498 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 399.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H24BrP.
